화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.107, No.51, 14185-14190, 2003
Dynamics of C-60 encapsulation into single-wall carbon nanotubes
The encapsulation of C-60 into single-wall carbon nanotubes (SWNTs) is studied by molecular mechanics and kinetic Monte Carlo trajectory calculations van der Waals pair-potentials-experimentally derived from the interaction of C-60 with graphite-are used to calculate three-dimensional C-60-SWNT potential energy surfaces. We discuss encapsulation via different reaction paths through open tube ends or sidewall defects and compare capture of ballistic C-60 from the gas phase with encapsulation of C-60 preadsorbed on the surface of SWNT ropes. Encapsulation of preadsorbed C-60 is predicted to be the more likely process.